2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid

C25H24F3N3O7 — CID 90934090

About 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid

2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid (PubChem CID 90934090) has the molecular formula C25H24F3N3O7 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid
• PubChem CID: 90934090
• Molecular Formula: C25H24F3N3O7
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid
• SMILES: O=C(O)N(CCOCCO)CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
• InChI: InChI=1S/C25H24F3N3O7/c26-25(27,28)20-4-2-1-3-18(20)21-11-15-5-6-16(12-19(15)22(33)29-21)31-14-17(38-24(31)36)13-30(23(34)35)7-9-37-10-8-32/h1-6,11-12,17,32H,7-10,13-14H2,(H,29,33)(H,34,35)
• InChIKey: ZAVLQIACPPMNMD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 132.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid?

The IUPAC name of 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid (CID 90934090) is 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid.

What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid?

The canonical SMILES for 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid is O=C(O)N(CCOCCO)CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.

What is the InChIKey of 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid?

The InChIKey is ZAVLQIACPPMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O7/c26-25(27,28)20-4-2-1-3-18(20)21-11-15-5-6-16(12-19(15)22(33)29-21)31-14-17(38-24(31)36)13-30(23(34)35)7-9-37-10-8-32/h1-6,11-12,17,32H,7-10,13-14H2,(H,29,33)(H,34,35).

What are the key properties of 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid?

2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid has a molecular weight of 535.48 g/mol, XLogP of 3.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)ethyl-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]carbamic acid is sourced from PubChem (CID 90934090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).